4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide

C13H21N3O2 — CID 71047423

IUPAC4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1=C(NCCC(C)C(N)=O)C=CC(C(N)=O)C1
InChIInChI=1S/C13H21N3O2/c1-8(12(14)17)5-6-16-11-4-3-10(13(15)18)7-9(11)2/h3-4,8,10,16H,5-7H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyICBRPHVYKAXAPL-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.42
Rot. Bonds6

About 4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide

4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 71047423) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide
PubChem CID71047423
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1=C(NCCC(C)C(N)=O)C=CC(C(N)=O)C1
InChIInChI=1S/C13H21N3O2/c1-8(12(14)17)5-6-16-11-4-3-10(13(15)18)7-9(11)2/h3-4,8,10,16H,5-7H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyICBRPHVYKAXAPL-UHFFFAOYSA-N
XLogP0.42
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide (CID 71047423) is 4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide is CC1=C(NCCC(C)C(N)=O)C=CC(C(N)=O)C1.
What is the InChIKey of 4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is ICBRPHVYKAXAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-8(12(14)17)5-6-16-11-4-3-10(13(15)18)7-9(11)2/h3-4,8,10,16H,5-7H2,1-2H3,(H2,14,17)(H2,15,18).
What are the key properties of 4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide?
4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-methyl-4-oxobutyl)amino]-5-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 71047423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).